Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-chlorophenyl)-3-{[(4-chlorophenyl)formamido]imino}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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Mohamed S. K., Mague J. T., AKKURT M., Alfayomy A. M., Abou Seri S. M., Abdel-Raheem S. A. A., ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.78, pp.846-857, 2022 (ESCI)

• Publication Type: Article / Article
• Volume: 78
• Publication Date: 2022
• Doi Number: 10.1107/s205698902200603x
• Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
• Page Numbers: pp.846-857
• Keywords: crystal structure, hydrogen bond, thiazole, pyrimidine, Hirshfeld surface analysis
• Erciyes University Affiliated: Yes

Abstract

In the title molecule, C23H20Cl2N4O3S, the thiazole ring is planar while the pyrimidine unit fused to it adopts a screw-boat conformation. In the crystal, thick sheets parallel to the bc plane are formed by N-H center dot center dot center dot N, C-H center dot center dot center dot N and C-H center dot center dot center dot O hydrogen bonds together with pi-pi interactions between the formamido carbonyl groups and the thiazole rings. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H center dot center dot center dot H (30.9%), Cl center dot center dot center dot H/H center dot center dot center dot Cl (20.7%), C center dot center dot center dot H/H center dot center dot center dot C (16.8%) and O center dot center dot center dot H/H center dot center dot center dot O (11.4%) interactions.